Rare earth doping and effective band-convergence in SnTe for improved thermoelectric performance

Thermoelectric performance of SnTe has been found to enhance with isovalent doping of alkaline and transition metal elements where most of these elements have a solubility of less than 13%. We propose a strategy of doping rare earth element Yb to enhance the thermoelectric performance of SnTe. With heavy atomic mass and strong spin-orbit coupling, even the mild doping of Yb (∼5%) is enough to create a degeneracy via band-convergence which enhances the density of states near the Fermi level and improves the overall performance. Our transport data and first-principles calculations corroborate that nearly 5% Yb is an efficient dopant to achieve thermoelectric response which is equivalent to 9% of Mn doping. The results are useful for understanding the environmentally friendly thermoelectric SnTe.